# Ab-initio phonon calculation for Rb6Ge2O7 / P2_1/c (14) / materials id 18224

https://mdr.nims.go.jp/datasets/2c2e2383-147b-49f3-8527-ba1074bb5e70

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/bfa498b8-1b33-43b7-bf82-bc5d56d972bf/download) ([Detail](https://mdr.nims.go.jp/filesets/bfa498b8-1b33-43b7-bf82-bc5d56d972bf.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4908ffce-f833-4969-b78f-969438c24f11/download) ([Detail](https://mdr.nims.go.jp/filesets/4908ffce-f833-4969-b78f-969438c24f11.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/a5fcbd7a-3ae0-48cf-85da-beba20cd4f33/download) ([Detail](https://mdr.nims.go.jp/filesets/a5fcbd7a-3ae0-48cf-85da-beba20cd4f33.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/141ce199-a38c-4056-aa86-234ca20ce750/download) ([Detail](https://mdr.nims.go.jp/filesets/141ce199-a38c-4056-aa86-234ca20ce750.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a5efd045-056b-4365-9801-b69ee2fdcefe/download) ([Detail](https://mdr.nims.go.jp/filesets/a5efd045-056b-4365-9801-b69ee2fdcefe.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/162fe55f-a576-4546-8e9f-925bd21798c9/download) ([Detail](https://mdr.nims.go.jp/filesets/162fe55f-a576-4546-8e9f-925bd21798c9.md))

## Id

2c2e2383-147b-49f3-8527-ba1074bb5e70

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-18224

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:30:49.215720Z

## Updated at

2023-05-14T09:35:17.708199Z

## Published at

2023-05-14T15:11:45.647972Z

## Doi



## First published url

http://phonondb.mtl.kyoto-u.ac.jp/

## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection

- id: d7aab932-8512-4b9a-b93d-b61f6e5e7019
  identifier: https://mdr.nims.go.jp/pid/d7aab932-8512-4b9a-b93d-b61f6e5e7019
  title: MDR phonon calculation database

## Title

- title: Ab-initio phonon calculation for Rb6Ge2O7 / P2_1/c (14) / materials id 18224
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Rb6Ge2O7 / P2_1/c (14)
    Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
    The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
    pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.
  description_type: abstract
  lang: en

## Creator

- name: Atsushi Togo
  role: author
  orcid: https://orcid.org/0000-0001-8393-9766
  organization: National Institute for Materials Science
  department: MaDIS
  ror: https://ror.org/026v1ze26

## Contact agent

- name: Atsushi Togo
  email: togo.atsushi@nims.go.jp
  organization: NIMS
  ror: https://ror.org/026v1ze26

## Publisher

organization: NIMS
ror: https://ror.org/026v1ze26

## Managing organization

organization: National Institute for Materials Science
department: MaDIS
ror: https://ror.org/026v1ze26

## Keyword

- subject: Phonon
  schema: not_defined
- subject: Rb6Ge2O7
  schema: not_defined
- subject: P2_1/c (14)
  schema: not_defined

## Rights

- description: Creative Commons Attribution 4.0 International
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: simulation

## Embargo



## Journal



## Conference



## Related item

- identifier: https://www.materialsproject.org/materials/mp-18224/
  identifier_type: URI
  relation_type: refers
  related_item_type: dataset

## Funding

- funder_name: MEXT
  description: Supported by MEXT Japan through ESISM (Elements Strategy Initiative
    for Structural Materials) of Kyoto University

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen

- name: Rb6Ge2O7
  description: Rb6Ge2O7
  identifier: mp-18224

## Chemical composition

- identifier: mp-18224
  description: Rb6Ge2O7, Z=2

## Structure for specimen

- description: Rb6Ge2O7 / P2_1/c (14)
  category_description: Rb6Ge2O7 / P2_1/c (14)

## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method

- description: Calculation details are found in the phonon raw data.
  category_description: First principles phonon calculation

## Energy level/transition state



## Software

- name: phonopy
  identifier: https://github.com/phonopy/phonopy
- name: spglib
  identifier: https://github.com/spglib/spglib
- name: VASP
  identifier: https://www.vasp.at/

## Custom property



## Fileset

- id: bfa498b8-1b33-43b7-bf82-bc5d56d972bf
  filename: band_structure.png
  content_type: image/png
  size: 50835
  md5: b527b8791cb3ea2c53e278b623e9e2d8
- id: 4908ffce-f833-4969-b78f-969438c24f11
  filename: projected_dos.png
  content_type: image/png
  size: 44621
  md5: 1dee7c3981d8abcf6eef1de751814602
- id: a5fcbd7a-3ae0-48cf-85da-beba20cd4f33
  filename: thermal_properties.png
  content_type: image/png
  size: 26667
  md5: da02d4bd417d47063f0e04af06b86882
- id: 141ce199-a38c-4056-aa86-234ca20ce750
  filename: total_dos.png
  content_type: image/png
  size: 24076
  md5: 31e664ac6099ef808a9440de58c989ee
- id: a5efd045-056b-4365-9801-b69ee2fdcefe
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 52688
  md5: 9177e1a02d7acd754e817dd844f0bf32
- id: 162fe55f-a576-4546-8e9f-925bd21798c9
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1100
  md5: c7b3d34b3d6f2d8e072bb34fc7bd6321

## Thumbnail

fileset_id: bfa498b8-1b33-43b7-bf82-bc5d56d972bf
filename: band_structure.png